Rac-N-(3-cyano-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

ID: ALA5187902

Chembl Id: CHEMBL5187902

PubChem CID: 145435034

Max Phase: Preclinical

Molecular Formula: C19H18F2N6O2

Molecular Weight: 400.39

Names and Identifiers

Canonical SMILES:  CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3

Standard InChI:  InChI=1S/C19H18F2N6O2/c1-25-8-12(20)9-27-17(18(25)28)14-10-26(5-4-16(14)24-27)19(29)23-13-2-3-15(21)11(6-13)7-22/h2-3,6,12H,4-5,8-10H2,1H3,(H,23,29)

Standard InChI Key:  XGHHYQRTIHXXHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187902

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.39

Molecular Weight (Monoisotopic): 400.1459

AlogP: 1.91

#Rotatable Bonds: 1

Polar Surface Area: 94.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: 0.94

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -1.88

References

1. Kuduk SD, DeRatt LG, Stoops B, Shaffer P, Lam AM, Espiritu C, Vogel R, Lau V, Flores OA, Hartman GD..  (2022)  Diazepinone HBV capsid assembly modulators.,  72  [PMID:35644301] [10.1016/j.bmcl.2022.128823]

Source

Source(1):

• Scientific Literature